MMsINC Database Search


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MMsINC code: MMs02592180

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C22H22N2O2/c1-17-7-9-20(10-8-17)24-22(25)15-23-19-11-13-21(14-12-19)26-16-18-5-3-2-4-6-18/h2-14,23H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.29 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.46997	SlogP: 4.89102	Reactive groups: 0

Topological Properties
Globularity: 0.0181998	Sterimol/B1: 3.46218	Sterimol/B2: 3.57026	Sterimol/B3: 3.97792
Sterimol/B4: 4.40677	Sterimol/L: 23.613

Surface and Volume Properties
Accessible surface: 676.988	Positive charged surface: 404.978	Negative charged surface: 272.009	Volume: 352.375
Hydrophobic surface: 604.76	Hydrophilic surface: 72.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.